Name: Compound 0449-0127
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211253997
Cas No:-
常用名:Compound 0449-0127
IUPAC:(3bR,9bS)-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
IUPAC:(3bR,9bS)-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
InChI key:HULMNSIAKWANQO-JXZJDKDESA-N

分子式:C29H42O10
分子量:550.645
氢键供体数 (HBD):5
氢键受体数 (HBA):12
LogP:-0.4484
SMILES:[H][C@@]12CCC3(O)CC(CCC3(C=O)[C@@]1([H])CCC1(C)C(CCC21O)C1=CC(=O)OC1)OC1OC(C)C(O)C(O)C1O |t:28|
SMILES:[H][C@@]12CCC3(O)CC(CCC3(C=O)[C@@]1([H])CCC1(C)C(CCC21O)C1=CC(=O)OC1)OC1OC(C)C(O)C(O)C1O |t:28|

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